N-[2-ethyl-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide

C34H51F3N6O2 — CID 177204278

IUPACN-[2-ethyl-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide
SMILESCCC/C=C(NCCCN1C(=O)C2COCC1C2)/C(=C\N=C(/C)Nc1ccc(N2CC(C)N(C)C(C)C2)cc1CC)C(F)(F)F
InChIInChI=1S/C34H51F3N6O2/c1-7-9-11-32(38-14-10-15-43-29-17-27(33(43)44)21-45-22-29)30(34(35,36)37)18-39-25(5)40-31-13-12-28(16-26(31)8-2)42-19-23(3)41(6)24(4)20-42/h11-13,16,18,23-24,27,29,38H,7-10,14-15,17,19-22H2,1-6H3,(H,39,40)/b30-18+,32-11-
InChIKeyBGMBEESNXANWNG-ZEJFCKRRSA-N
MW632.82 g/mol
LogP5.97
Rot. Bonds12

About N-[2-ethyl-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide

N-[2-ethyl-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide (PubChem CID 177204278) has the molecular formula C34H51F3N6O2 and a molecular weight of 632.82 g/mol. Its IUPAC name is N-[2-ethyl-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide.

Molecular Properties

Compound NameN-[2-ethyl-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide
PubChem CID177204278
Molecular FormulaC34H51F3N6O2
Molecular Weight632.82 g/mol
Exact Mass632.40
IUPAC NameN-[2-ethyl-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide
SMILESCCC/C=C(NCCCN1C(=O)C2COCC1C2)/C(=C\N=C(/C)Nc1ccc(N2CC(C)N(C)C(C)C2)cc1CC)C(F)(F)F
InChIInChI=1S/C34H51F3N6O2/c1-7-9-11-32(38-14-10-15-43-29-17-27(33(43)44)21-45-22-29)30(34(35,36)37)18-39-25(5)40-31-13-12-28(16-26(31)8-2)42-19-23(3)41(6)24(4)20-42/h11-13,16,18,23-24,27,29,38H,7-10,14-15,17,19-22H2,1-6H3,(H,39,40)/b30-18+,32-11-
InChIKeyBGMBEESNXANWNG-ZEJFCKRRSA-N
XLogP5.97
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.82
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-ethyl-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide?
The IUPAC name of N-[2-ethyl-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide (CID 177204278) is N-[2-ethyl-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide.
What is the SMILES notation for N-[2-ethyl-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide?
The canonical SMILES for N-[2-ethyl-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide is CCC/C=C(NCCCN1C(=O)C2COCC1C2)/C(=C\N=C(/C)Nc1ccc(N2CC(C)N(C)C(C)C2)cc1CC)C(F)(F)F.
What is the InChIKey of N-[2-ethyl-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide?
The InChIKey is BGMBEESNXANWNG-ZEJFCKRRSA-N. The full InChI is InChI=1S/C34H51F3N6O2/c1-7-9-11-32(38-14-10-15-43-29-17-27(33(43)44)21-45-22-29)30(34(35,36)37)18-39-25(5)40-31-13-12-28(16-26(31)8-2)42-19-23(3)41(6)24(4)20-42/h11-13,16,18,23-24,27,29,38H,7-10,14-15,17,19-22H2,1-6H3,(H,39,40)/b30-18+,32-11-.
What are the key properties of N-[2-ethyl-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide?
N-[2-ethyl-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide has a molecular weight of 632.82 g/mol, XLogP of 5.97, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethyl-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-N'-[(1E,3Z)-3-[3-(7-oxo-3-oxa-6-azabicyclo[3.2.1]octan-6-yl)propylamino]-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide is sourced from PubChem (CID 177204278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).